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PUBCHEM-ZINC05494822

 MMsINC code: MMs03286109
Type: Ionized
Formula: C13H27N4O+
SMILES:   O=C(NC1CCCCC1)NCCN1CC[NH2+]CC1
InChI:   InChI=1/C13H26N4O/c18-13(16-12-4-2-1-3-5-12)15-8-11-17-9-6-14-7-10-17/h12,14H,1-11H2,(H2,15,16,18)/p+1

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Potential Energy
Epot(MMFF94)=10.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.386 g/mol  logS: -0.86475  SlogP: -0.5027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0529124  Sterimol/B1: 3.3172  Sterimol/B2: 3.63977  Sterimol/B3: 3.67572
  Sterimol/B4: 4.79004  Sterimol/L: 16.8167 
 
 Surface and Volume Properties
  Accessible surface: 539.298  Positive charged surface: 481.99  Negative charged surface: 57.3081  Volume: 275.125
  Hydrophobic surface: 419.69  Hydrophilic surface: 119.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03286108
PUBCHEM-ZINC05494822